Geometry & MOs

Info

ID:	139980
PubChem CID:	52626325
Reduced:	ClN3O3C25H36 (1)
Stoich.:	AB3C3D25E36 (1)
Weight, g/mol:	350.163043
ΔH_f, kcal/mol:	-143.52
Dipole, Da:	2.03
IP(EA), eV:	-8.83(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2-[3-(2-methylpropylcarbamoylamino)phenyl]ethynyl]benzoate

Drug info:

PubChemData

Smile

CC(C)[C@H](CNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C3=CC(=CC=C3)Cl)N4CCOCC4

DOS

IR

Vibrations